TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: yasser-qm on December 21, 2016, 03:35:20 PM

Title: Executing Turbomole from chemshell
Post by: yasser-qm on December 21, 2016, 03:35:20 PM

Hi

I'm trying to run a QMMM optimization using chemshell with TURBOMOLE for qm region.

My qm region has 169 atoms

My jobs are crashing during the dscf step because of insufficient maximum number of 2e integrals and suggest to increase the maxtask in control.

Questions:

Does any one know how to fix the maxtask from the chemshell script, without re-using the control file?

Thanks!

Title: Re: Executing Turbomole from chemshell
Post by: uwe on December 21, 2016, 10:23:58 PM

Hi,

this looks like an old version of Turbomole (6.4 or older I guess). The task distribution is done by dscf automatically during runtime meanwhile, there is no need to set the $parallel_parameters keyword any more.

Regards,

Uwe

Title: Re: Executing Turbomole from chemshell
Post by: yasser-qm on December 22, 2016, 09:32:47 AM

Hi, yes in deed I'm working with Turbomole6.4, thanks for the replay... I will try with a newer version!

Best!
Y.